3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one

C13H16BrNO3S — CID 73103149

IUPAC3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one
SMILESCN1CC(CBr)C(CS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H16BrNO3S/c1-15-8-10(7-14)12(13(15)16)9-19(17,18)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyANLOSHRBLSNHKX-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.56
Rot. Bonds4

About 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one

3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one (PubChem CID 73103149) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one
PubChem CID73103149
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one
SMILESCN1CC(CBr)C(CS(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C13H16BrNO3S/c1-15-8-10(7-14)12(13(15)16)9-19(17,18)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyANLOSHRBLSNHKX-UHFFFAOYSA-N
XLogP1.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 85096193
(3S,4R)-4-(bromomethyl)-1-tert-butyl-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 10318908
(3S,4S)-3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-oxaspiro[4.5]decan-2-one
CID 10621048
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
2-(benzenesulfonylmethyl)thiirane
CID 15921047
3-(benzenesulfonylmethyl)spiro[3.3]heptane
CID 175956419
(4R)-4-(benzenesulfonylmethyl)azetidin-2-one
CID 139898279
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
methyl 4-[3-(benzenesulfonylmethyl)piperidin-1-yl]-4-oxobutanoate
CID 110661884
(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol
CID 90365866
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
CID 101223012

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one (CID 73103149) is 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one is CN1CC(CBr)C(CS(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one?
The InChIKey is ANLOSHRBLSNHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-15-8-10(7-14)12(13(15)16)9-19(17,18)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one?
3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one has a molecular weight of 346.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-4-(bromomethyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 73103149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).